Data quality metrics extracted from 5nhs.cif.gz by aB_cif2table1 from BUSTER (Global Phasing Ltd.). See also the PDBx/mmCIF dictionary.

Raw JSON data
{
  "mxlims_type": "ReflectionSet",
  "version": "0.2.2",
  "uuid": "245fe5b3b705ab833979a16b51c6a61a",
  "space_group_name": "P 21 21 2",
  "unit_cell": {
    "a": 123.295,
    "b": 76.404,
    "c": 66.641,
    "alpha": 90.0,
    "beta": 90.0,
    "gamma": 90.0
  },
  "wavelengths": [1.45864],
  "anisotropic_diffraction": false,
  "overall_refln_statistics": {
    "resolution_limits": [66.64,2.11],
    "number_observations_unique": 36804,
    "quality_factors": [
      {
        "type": "R(merge)",
        "value": 0.10
      },
      {
        "type": "I/SigI",
        "value": 1.45
      },
      {
        "type": "Completeness",
        "value": 99.2
      },
      {
        "type": "Redundancy",
        "value": 2.0
      }
    ]
  },
  "refln_shells": [
    {
      "resolution_limits": [2.17,2.11],
      "number_observations": 11295,
      "number_observations_unique": 2845,
      "quality_factors": [
        {
          "type": "R(merge)",
          "value": 0.97
        },
        {
          "type": "I/SigI",
          "value": 1.5
        },
        {
          "type": "Completeness",
          "value": 94.6
        },
        {
          "type": "Redundancy",
          "value": 4
        },
        {
          "type": "CC(1/2)",
          "value": 0.47
        }
      ]
    }
  ]

}
  

Table 1 generated from MXLIMS-JSON (via JavaScript):


Binned data generated from MXLIMS-JSON (via JavaScript):